A direct ab initio dynamics study of the initial decomposition steps of gas phase 1,3,3-trinitroazetidine

The dynamics of initial decomposition of gas phase 1,3,3-trinitroazetidine (TNAZ) is investigated by using B3LYP/6-31+G(d,p) method and microcanonical variational transition state theory. Three initial decomposition pathways, NO2 fission, HONO elimination, and direct ring-opening reaction are considered. The calculated rate constants indicate that the rate constants of NO2 fission reaction are larger than those of both HONO elimination and ring-opening reaction in gas phase. However, HONO elimination and ring-opening channels may be important for the decomposition reaction of TNAZ in solid state. These results provide new understanding of the dynamics of the initial decomposition steps of TNAZ.